804 research outputs found
Ab initio study of a mechanically gated molecule: From weak to strong correlation
The electronic spectrum of a chemically contacted molecule in the junction of
a scanning tunneling microscope can be modified by tip retraction. We analyze
this effect by a combination of density functional, many-body perturbation and
numerical renormalization group theory, taking into account both the
non-locality and the dynamics of electronic correlation. Our findings, in
particular the evolution from a broad quasiparticle resonance below to a narrow
Kondo resonance at the Fermi energy, correspond to the experimental
observations.Comment: 4 pages, 3 figure
Quasiparticle energies for large molecules: a tight-binding GW approach
We present a tight-binding based GW approach for the calculation of
quasiparticle energy levels in confined systems such as molecules. Key
quantities in the GW formalism like the microscopic dielectric function or the
screened Coulomb interaction are expressed in a minimal basis of spherically
averaged atomic orbitals. All necessary integrals are either precalculated or
approximated without resorting to empirical data. The method is validated
against first principles results for benzene and anthracene, where good
agreement is found for levels close to the frontier orbitals. Further, the size
dependence of the quasiparticle gap is studied for conformers of the polyacenes
() up to n = 30.Comment: 10 pages, 5 eps figures submitted to Phys. Rev.
Prior-based Coregistration and Cosegmentation
We propose a modular and scalable framework for dense coregistration and
cosegmentation with two key characteristics: first, we substitute ground truth
data with the semantic map output of a classifier; second, we combine this
output with population deformable registration to improve both alignment and
segmentation. Our approach deforms all volumes towards consensus, taking into
account image similarities and label consistency. Our pipeline can incorporate
any classifier and similarity metric. Results on two datasets, containing
annotations of challenging brain structures, demonstrate the potential of our
method.Comment: The first two authors contributed equall
Scanning Quantum Dot Microscopy
Interactions between atomic and molecular objects are to a large extent
defined by the nanoscale electrostatic potentials which these objects produce.
We introduce a scanning probe technique that enables three-dimensional imaging
of local electrostatic potential fields with sub-nanometer resolution.
Registering single electron charging events of a molecular quantum dot attached
to the tip of a (qPlus tuning fork) atomic force microscope operated at 5 K, we
quantitatively measure the quadrupole field of a single molecule and the dipole
field of a single metal adatom, both adsorbed on a clean metal surface. Because
of its high sensitivity, the technique can record electrostatic potentials at
large distances from their sources, which above all will help to image complex
samples with increased surface roughness.Comment: main text: 5 pages, 4 figures, supplementary information file: 4
pages, 2 figure
Immunohistochemical localization patterns for vimentin and other intermediate filaments in calcified ovarian fibrothecoma
PROBLEM: To describe immunohistochemical features encountered in ovarian fibrothecoma with correlation to clinical presentation and surgical management. METHOD OF STUDY: A female age 75 presented for evaluation of melena. The patient reported total abdominal hysterectomy and removal of both ovaries 40 years earlier. RESULTS: CA-125 was normal and there was no evidence of hyperestrogen effect. Pelvic CT revealed a partially calcified 7 cm pelvic mass without adenopathy or ascites; ultrasound was confirmatory. Endoscopy identified three benign intestinal tubular adenomas. Following laparoscopic excision of the pelvic tumor immunohistochemichal analysis of the mass showed negative staining for keratin, S100 protein, inhibin, calretinin, melan A, smooth muscle actin, CD34, CD117, and desmin. The tissue was positive for vimentin, however. CONCLUSION: Ovarian fibrothecomas represent an ovarian stromal neoplasm developing in a wide spectrum of clinical settings. Particularly if oophorectomy is stated to have been performed remote from the time of index presentation, the status of the ovaries must be considered whenever pelvic pathology is encountered. We describe a calcified ovarian fibrothecoma identified during gastroenterology investigation and confirmed immunohistochemically via high amplitude vimentin signal
Integration of Action and Language Knowledge: A Roadmap for Developmental Robotics
“This material is presented to ensure timely dissemination of scholarly and technical work. Copyright and all rights therein are retained by authors or by other copyright holders. All persons copying this information are expected to adhere to the terms and constraints invoked by each author's copyright. In most cases, these works may not be reposted without the explicit permission of the copyright holder." “Copyright IEEE. Personal use of this material is permitted. However, permission to reprint/republish this material for advertising or promotional purposes or for creating new collective works for resale or redistribution to servers or lists, or to reuse any copyrighted component of this work in other works must be obtained from the IEEE.”This position paper proposes that the study of embodied cognitive agents, such as humanoid robots, can advance our understanding of the cognitive development of complex sensorimotor, linguistic, and social learning skills. This in turn will benefit the design of cognitive robots capable of learning to handle and manipulate objects and tools autonomously, to cooperate and communicate with other robots and humans, and to adapt their abilities to changing internal, environmental, and social conditions. Four key areas of research challenges are discussed, specifically for the issues related to the understanding of: 1) how agents learn and represent compositional actions; 2) how agents learn and represent compositional lexica; 3) the dynamics of social interaction and learning; and 4) how compositional action and language representations are integrated to bootstrap the cognitive system. The review of specific issues and progress in these areas is then translated into a practical roadmap based on a series of milestones. These milestones provide a possible set of cognitive robotics goals and test scenarios, thus acting as a research roadmap for future work on cognitive developmental robotics.Peer reviewe
A cross-center smoothness prior for variational Bayesian brain tissue segmentation
Suppose one is faced with the challenge of tissue segmentation in MR images,
without annotators at their center to provide labeled training data. One option
is to go to another medical center for a trained classifier. Sadly, tissue
classifiers do not generalize well across centers due to voxel intensity shifts
caused by center-specific acquisition protocols. However, certain aspects of
segmentations, such as spatial smoothness, remain relatively consistent and can
be learned separately. Here we present a smoothness prior that is fit to
segmentations produced at another medical center. This informative prior is
presented to an unsupervised Bayesian model. The model clusters the voxel
intensities, such that it produces segmentations that are similarly smooth to
those of the other medical center. In addition, the unsupervised Bayesian model
is extended to a semi-supervised variant, which needs no visual interpretation
of clusters into tissues.Comment: 12 pages, 2 figures, 1 table. Accepted to the International
Conference on Information Processing in Medical Imaging (2019
Molecular geometry optimization with a genetic algorithm
We present a method for reliably determining the lowest energy structure of
an atomic cluster in an arbitrary model potential. The method is based on a
genetic algorithm, which operates on a population of candidate structures to
produce new candidates with lower energies. Our method dramatically outperforms
simulated annealing, which we demonstrate by applying the genetic algorithm to
a tight-binding model potential for carbon. With this potential, the algorithm
efficiently finds fullerene cluster structures up to starting
from random atomic coordinates.Comment: 4 pages REVTeX 3.0 plus 3 postscript figures; to appear in Physical
Review Letters. Additional information available under "genetic algorithms"
at http://www.public.iastate.edu/~deaven
Space-time evolution of electron cascades in diamond
Here we describe model calculations to follow the spatio-temporal evolution
of secondary electron cascades in diamond. The band structure of the insulator
has been explicitly incorporated into the calculations as it affects
ionizations from the valence band. A Monte-Carlo model was constructed to
describe the path of electrons following the impact of a single electron of
energy E 250 eV. The results show the evolution of the secondary electron
cascades in terms of the number of electrons liberated, the spatial
distribution of these electrons, and the energy distribution among the
electrons as a function of time. The predicted ionization rates (5-13 electrons
in 100 fs) lie within the limits given by experiments and phenomenological
models. Calculation of the local electron density and the corresponding Debye
length shows that the latter is systematically larger than the radius of the
electron cloud. This means that the electron gas generated does not represent a
plasma in a single impact cascade triggered by an electron of E 250 eV energy.
This is important as it justifies the independent-electron approximation used
in the model. At 1 fs, the (average) spatial distribution of secondary
electrons is anisotropic with the electron cloud elongated in the direction of
the primary impact. The maximal radius of the cascade is about 50 A at this
time. As the system cools, energy is distributed more equally, and the spatial
distribution of the electron cloud becomes isotropic. At 90 fs maximal radius
is about 150 A. The Monte-Carlo model described here could be adopted for the
investigation of radiation damage in other insulators and has implications for
planned experiments with intense femtosecond X-ray sources.Comment: 26 pages, latex, 13 figure
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